(E)-2-(1,3-benzodioxol-5-yl)-3-(3-chlorophenyl)prop-2-enenitrile

C16H10ClNO2 — CID 126370869

IUPAC(E)-2-(1,3-benzodioxol-5-yl)-3-(3-chlorophenyl)prop-2-enenitrile
SMILESN#C/C(=C/c1cccc(Cl)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H10ClNO2/c17-14-3-1-2-11(7-14)6-13(9-18)12-4-5-15-16(8-12)20-10-19-15/h1-8H,10H2/b13-6-
InChIKeySVDPHCBHTLUTAF-MLPAPPSSSA-N
MW283.71 g/mol
LogP4.13
Rot. Bonds2

About (E)-2-(1,3-benzodioxol-5-yl)-3-(3-chlorophenyl)prop-2-enenitrile

(E)-2-(1,3-benzodioxol-5-yl)-3-(3-chlorophenyl)prop-2-enenitrile (PubChem CID 126370869) has the molecular formula C16H10ClNO2 and a molecular weight of 283.71 g/mol. Its IUPAC name is (E)-2-(1,3-benzodioxol-5-yl)-3-(3-chlorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1,3-benzodioxol-5-yl)-3-(3-chlorophenyl)prop-2-enenitrile
PubChem CID126370869
Molecular FormulaC16H10ClNO2
Molecular Weight283.71 g/mol
Exact Mass283.04
IUPAC Name(E)-2-(1,3-benzodioxol-5-yl)-3-(3-chlorophenyl)prop-2-enenitrile
SMILESN#C/C(=C/c1cccc(Cl)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H10ClNO2/c17-14-3-1-2-11(7-14)6-13(9-18)12-4-5-15-16(8-12)20-10-19-15/h1-8H,10H2/b13-6-
InChIKeySVDPHCBHTLUTAF-MLPAPPSSSA-N
XLogP4.13
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.71
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (E)-2-(1,3-benzodioxol-5-yl)-3-(3-chlorophenyl)prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-2-(1,3-benzodioxol-5-yl)-3-phenylprop-2-enenitrile
CID 126367090
3-(1,3-benzodioxol-5-yl)-2-(3,4-dichlorophenyl)prop-2-enenitrile
CID 2959134
(E)-2,3-bis(3-chlorophenyl)prop-2-enenitrile
CID 696997
(E)-2-(1,3-benzodioxol-5-yl)-3-(3-nitrophenyl)prop-2-enenitrile
CID 126366430
(Z)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(3-chlorophenyl)prop-2-enenitrile
CID 7114906
(Z)-2-(1,3-benzodioxol-5-yl)-3-(3,5-dibromophenyl)prop-2-enenitrile
CID 127029468
(Z)-2-(1,3-benzodioxol-5-yl)-3-(3-chlorophenyl)prop-2-enoic acid
CID 83955984
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 39115018
(E)-3-(1,3-benzodioxol-5-yl)-2-(2-chlorophenyl)prop-2-enenitrile
CID 51059850
(Z)-2-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile
CID 147548701
(E)-2-(1,3-benzodioxol-5-yl)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 126370803
(E)-2-(1,3-benzodioxol-5-yl)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 126366319

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1,3-benzodioxol-5-yl)-3-(3-chlorophenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(1,3-benzodioxol-5-yl)-3-(3-chlorophenyl)prop-2-enenitrile (CID 126370869) is (E)-2-(1,3-benzodioxol-5-yl)-3-(3-chlorophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(1,3-benzodioxol-5-yl)-3-(3-chlorophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(1,3-benzodioxol-5-yl)-3-(3-chlorophenyl)prop-2-enenitrile is N#C/C(=C/c1cccc(Cl)c1)c1ccc2c(c1)OCO2.
What is the InChIKey of (E)-2-(1,3-benzodioxol-5-yl)-3-(3-chlorophenyl)prop-2-enenitrile?
The InChIKey is SVDPHCBHTLUTAF-MLPAPPSSSA-N. The full InChI is InChI=1S/C16H10ClNO2/c17-14-3-1-2-11(7-14)6-13(9-18)12-4-5-15-16(8-12)20-10-19-15/h1-8H,10H2/b13-6-.
What are the key properties of (E)-2-(1,3-benzodioxol-5-yl)-3-(3-chlorophenyl)prop-2-enenitrile?
(E)-2-(1,3-benzodioxol-5-yl)-3-(3-chlorophenyl)prop-2-enenitrile has a molecular weight of 283.71 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1,3-benzodioxol-5-yl)-3-(3-chlorophenyl)prop-2-enenitrile is sourced from PubChem (CID 126370869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).